bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate

C24H33NO9S — CID 23393611

IUPACbis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate
SMILESO=C(OCCC1CCCCC1)c1ccc(SOOO)c(C(=O)OCCC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C24H33NO9S/c26-23(31-15-13-17-7-3-1-4-8-17)19-11-12-20(35-34-33-30)21(22(19)25(28)29)24(27)32-16-14-18-9-5-2-6-10-18/h11-12,17-18,30H,1-10,13-16H2
InChIKeyZCOYJNTVESDFMR-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.28
Rot. Bonds12

About bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate

bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate (PubChem CID 23393611) has the molecular formula C24H33NO9S and a molecular weight of 511.59 g/mol. Its IUPAC name is bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate
PubChem CID23393611
Molecular FormulaC24H33NO9S
Molecular Weight511.59 g/mol
Exact Mass511.19
IUPAC Namebis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate
SMILESO=C(OCCC1CCCCC1)c1ccc(SOOO)c(C(=O)OCCC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C24H33NO9S/c26-23(31-15-13-17-7-3-1-4-8-17)19-11-12-20(35-34-33-30)21(22(19)25(28)29)24(27)32-16-14-18-9-5-2-6-10-18/h11-12,17-18,30H,1-10,13-16H2
InChIKeyZCOYJNTVESDFMR-UHFFFAOYSA-N
XLogP6.28
TPSA134.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate?
The IUPAC name of bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate (CID 23393611) is bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate?
The canonical SMILES for bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate is O=C(OCCC1CCCCC1)c1ccc(SOOO)c(C(=O)OCCC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate?
The InChIKey is ZCOYJNTVESDFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO9S/c26-23(31-15-13-17-7-3-1-4-8-17)19-11-12-20(35-34-33-30)21(22(19)25(28)29)24(27)32-16-14-18-9-5-2-6-10-18/h11-12,17-18,30H,1-10,13-16H2.
What are the key properties of bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate?
bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate has a molecular weight of 511.59 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclohexylethyl) 2-nitro-4-(trioxidanylsulfanyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 23393611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).